Rattle: A “velocity” version of the shake algorithm for molecular dynamics calculations
作者： Hans C Andersen
DOI: 10.1016/0021-9991(83)90014-1
关键词: Cartesian coordinate system 、 Constant (mathematics) 、 Verlet integration 、 Algorithm 、 Mathematics 、 Time step 、 Classical mechanics 、 Equations of motion 、 Energy drift 、 Molecular dynamics 、 Shake
摘要: An algorithm, called RATTLE, for integrating the equations of motion in molecular dynamics calculations for molecular models with internal constraints is presented. The algorithm is similar to SHAKE, which is one of the standard methods for performing such calculations. RATTLE calculates the positions and velocities at the next time from the positions and velocities at the present time step, without requiring information about the earlier history. Like SHAKE, it is based on the Verlet algorithm and retains the simplicity of using Cartesian …
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